scholarly journals Computer Simulation of the Anisotropy of Fluorescence in Ring Molecular Systems

2005 ◽  
pp. 860-867
Author(s):  
Pavel Heřman ◽  
Ivan Barvík
Keyword(s):  
Computer Simulation ◽  
Molecular Systems

Graph theory approach

1983 ◽  
Vol 48 (8) ◽  
pp. 2097-2117 ◽  
Author(s):  
Vladimír Kvasnička
Keyword(s):  
Organic Chemistry ◽  
Computer Simulation ◽  
Graph Theory ◽  
Chemical Reaction ◽  
Molecular System ◽  
Theory Approach ◽  
Molecular Systems

A graph-theory formalism of the organic chemistry is suggested. The molecular system is considered as a multigraph with loops, the vertices are evaluated by their mapping onto the vocabulary of vertex labels (e.g. atomic symbols). A multiedge of multiplicity t corresponds to a t-tuple (single, double, triple, etc) bond. The chemical reaction of molecular systems is treated by the transformation of graphs. The suggested graph-theory approach allows to formalize many notions and concepts that are naturally emerging in the computer simulation of organic chemistry.

scholarly journals Simple Molecular Systems at Very High Pressures: Computer simulation studies.

1998 ◽  
Vol 7 ◽  
pp. 172-177 ◽  
Author(s):  
Guido L. Chiarotti ◽  
F. Ancilotto ◽  
M. Bernasconi ◽  
S. Bernard ◽  
C. Cavazzoni ◽  
...  
Keyword(s):  
Computer Simulation ◽  
High Pressures ◽  
Simulation Studies ◽  
Molecular Systems ◽  
Computer Simulation Studies ◽  
Very High

Structure and dynamics of associated molecular systems. III. Computer simulation of liquid hydrogen chloride

1980 ◽  
Vol 72 (10) ◽  
pp. 5710-5717 ◽  
Author(s):  
Ian R. McDonald ◽  
Séamus F. O’Shea ◽  
David G. Bounds ◽  
Michael L. Klein
Keyword(s):  
Computer Simulation ◽  
Hydrogen Chloride ◽  
Liquid Hydrogen ◽  
Molecular Systems ◽  
Structure And Dynamics

Computer Simulation Studies of Molecular Systems and Their Reactions

ChemInform ◽  
2006 ◽  
Vol 37 (42) ◽  
Author(s):  
D. Janezic ◽  
M. Penca ◽  
K. Poljanec ◽  
M. Hodoscek
Keyword(s):  
Computer Simulation ◽  
Simulation Studies ◽  
Molecular Systems ◽  
Computer Simulation Studies
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